2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

C32H29Cl2N5O5S2 — CID 134416813

IUPAC2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CC6CC4C5C(=O)N6Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)sc3c2)CC1
InChIInChI=1S/C32H29Cl2N5O5S2/c1-32(9-10-32)46(42,43)37-29(40)16-7-8-21-24(11-16)45-31(35-21)39-22-12-17-13-23(39)26(22)30(41)38(17)14-18-27(36-44-28(18)15-5-6-15)25-19(33)3-2-4-20(25)34/h2-4,7-8,11,15,17,22-23,26H,5-6,9-10,12-14H2,1H3,(H,37,40)
InChIKeyBYBVXSNRZNEROM-UHFFFAOYSA-N
MW698.65 g/mol
LogP6.13
Rot. Bonds8

About 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134416813) has the molecular formula C32H29Cl2N5O5S2 and a molecular weight of 698.65 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
PubChem CID134416813
Molecular FormulaC32H29Cl2N5O5S2
Molecular Weight698.65 g/mol
Exact Mass697.10
IUPAC Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CC6CC4C5C(=O)N6Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)sc3c2)CC1
InChIInChI=1S/C32H29Cl2N5O5S2/c1-32(9-10-32)46(42,43)37-29(40)16-7-8-21-24(11-16)45-31(35-21)39-22-12-17-13-23(39)26(22)30(41)38(17)14-18-27(36-44-28(18)15-5-6-15)25-19(33)3-2-4-20(25)34/h2-4,7-8,11,15,17,22-23,26H,5-6,9-10,12-14H2,1H3,(H,37,40)
InChIKeyBYBVXSNRZNEROM-UHFFFAOYSA-N
XLogP6.13
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411303
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411205
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide
CID 134411286
2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411330
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134416606
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134416957
1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone
CID 159018193
methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate
CID 134416605
2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid
CID 146364399
[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 162076841
cyclopropanesulfonamide;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 157250832
2-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 153361448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (CID 134416813) is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CC6CC4C5C(=O)N6Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)sc3c2)CC1.
What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BYBVXSNRZNEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O5S2/c1-32(9-10-32)46(42,43)37-29(40)16-7-8-21-24(11-16)45-31(35-21)39-22-12-17-13-23(39)26(22)30(41)38(17)14-18-27(36-44-28(18)15-5-6-15)25-19(33)3-2-4-20(25)34/h2-4,7-8,11,15,17,22-23,26H,5-6,9-10,12-14H2,1H3,(H,37,40).
What are the key properties of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 698.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134416813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).